forcefield-utilities 0.3.0

Breaking Change

• Drop support for pydantic 1 by @daico007 in #40
• Drop support for python 3.8, start testing for python 3.11 by @daico007 in #40

Maintenance

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #38

Full Changelog: 0.2.2...0.3.0

forcefield-utilities 0.2.2

Maintenance

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in (#32, #34)
• Support Pydantic v1 and v2 by @mattwthompson in #36

New Contributors

• @mattwthompson made their first contribution in #36

Full Changelog: 0.2.1...0.2.2

forcefield-utilities 0.2.1

Features

• Add functions to make forcefield-utilities functional as a backend loader by @CalCraven in #28

Maintenance

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #29
• Add bleeding test and drop Python 3.7 testing by @daico007 in #31

Full Changelog: 0.2.0...0.2.1

forcefield-utilities 0.2.0

Features

• copy over ff.combining_rule by @daico007 in #22
• Add utilities for parsing gmso forcefields XML. Closes #4 by @umesh-timalsina in #5

Bug Fixes

• Handle forcefields available at a specified path by @CalCraven in #21

Maintenance

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #19
• Codecov by @thomasrockhu-codecov in #18
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #23
• Pin unyt for python 3.7 support by @umesh-timalsina in #24
• Pin gmso version to >=0.9.0. Closes #25 by @umesh-timalsina in #26

New Contributors

• @thomasrockhu-codecov made their first contribution in #18
• @daico007 made their first contribution in #22

Full Changelog: 0.1.2...0.2.0

forcefield-utilities 0.1.2

Patch release with a single bug fix.

Bug Fixes

• c74ece9 Simplify Loading of XMLs. Closes #15 (#16) by @umesh-timalsina.

Deprecation

• The keyword argument rel_to_module in XML Loaders for foyer has been deprecated and will be removed in the next minor release of the package.

forcefield-utilities 0.1.1

Patch release with a single bug fix.

Bug Fixes

• f9cf2d3 Add per mol to bonded k-constants and reorganize them (#14) by @bc118

Maintainence

• 96eb80d pre-commit autoupdate (#13)

forcefield-utilities 0.1.0

First release of the forcefield-utilities package with ability to convert XMLs from Foyer to a GMSO forcefield.

Features

• Set up testing using GHA. Closes #1 by @umesh-timalsina in #2
• Fix strip order in overrides by @umesh-timalsina in #9
• Documentation and features for setup as conda package by @CalCraven in #10
• Fix README by @umesh-timalsina in #11